An open source chemical structure curation pipeline using RDKit

An open source chemical structure curation pipeline using RDKit

Abstract Background The ChEMBL database is one of a number of public databases that contain bioactivity data on small molecule compounds curated from diverse sources. Incoming compounds are typically not standardised according to consistent rules. In order to maintain the quality of the final databa...

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Bibliographic Details
Main Authors: A. Patrícia Bento, Anne Hersey, Eloy Félix, Greg Landrum, Anna Gaulton, Francis Atkinson, Louisa J. Bellis, Marleen De Veij, Andrew R. Leach
Format: Article
Language:English
Published: BMC 2020-09-01
Series:Journal of Cheminformatics
Subjects:
Chemistry
Curation
ChEMBL
RDKit
Open source
Standardisation
Online Access:http://link.springer.com/article/10.1186/s13321-020-00456-1

Internet

http://link.springer.com/article/10.1186/s13321-020-00456-1

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